MassBank Record: JP002191



 13-DOCOSENOIC ACID METHYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002191
RECORD_TITLE: 13-DOCOSENOIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 13-DOCOSENOIC ACID METHYL ESTER CH$NAME: ERUCIC ACID METHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H44O2 CH$EXACT_MASS: 352.33413 CH$SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)OC CH$IUPAC: InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10+
AC$INSTRUMENT: JEOL JMS-01-SG AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4i-9200000000-ddeeb656e43675e3860f PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 42 12.4 124 43 2.9 29 45 9.5 95 46 0.08 1 53 3.7 37 54 14.5 145 55 99.99 999 56 3.73 37 57 65.9 659 58 4.9 49 59 15.3 153 60 0.16 2 61 0.8 8 62 0.8 8 66 0.8 8 67 2.44 24 68 14.9 149 69 56.8 568 70 16.5 165 71 1.61 16 73 2.9 29 74 39 390 75 7.4 74 76 0.08 1 77 2.9 29 79 5.3 53 80 3.7 37 81 2.86 29 82 20.3 203 83 53.1 531 84 27.8 278 85 0.91 9 86 6.2 62 87 27.3 273 88 2.9 29 89 0.08 1 91 1.2 12 92 1.6 16 93 3.3 33 94 0.58 6 95 21.1 211 96 31.1 311 97 45.2 452 98 2.73 27 99 4.5 45 100 2.4 24 101 5.8 58 106 0.08 1 107 4.5 45 108 3.7 37 109 14.1 141 110 1.7 17 111 24 240 112 7.8 78 113 2.9 29 114 0.33 3 115 4.5 45 118 0.8 8 119 1.6 16 120 0.2 2 121 8.2 82 122 2.9 29 123 12.8 128 124 1.12 11 125 13.2 132 126 1.2 12 127 2.9 29 128 0.2 2 129 5.3 53 133 3.3 33 134 4.1 41 135 0.58 6 136 1.6 16 137 7 70 138 8.7 87 139 0.78 8 140 1.6 16 141 5.3 53 143 5.3 53 144 0.08 1 146 0.8 8 147 1.6 16 148 2.4 24 149 0.49 5 150 1.2 12 151 4.5 45 152 8.2 82 153 0.53 5 155 0.8 8 161 1.2 12 162 2 20 163 0.24 2 164 1.2 12 165 2.4 24 166 4.5 45 167 0.2 2 169 2 20 171 1.2 12 172 0.8 8 173 0.16 2 177 1.2 12 179 2.4 24 180 2 20 181 0.12 1 182 0.8 8 183 0.8 8 185 0.8 8 191 0.12 1 193 2.4 24 194 2.9 29 195 0.8 8 196 0.16 2 200 1.6 16 204 1.6 16 206 1.6 16 208 0.24 2 217 1.6 16 220 2 20 221 2 20 222 0.58 6 224 1.6 16 225 2 20 227 1.2 12 232 0.12 1 235 2.4 24 236 6.6 66 237 2.4 24 238 0.12 1 239 2 20 241 1.2 12 249 1.6 16 250 0.33 3 255 1.2 12 256 1.6 16 263 2 20 264 0.37 4 270 1.2 12 277 2.4 24 278 7.4 74 279 0.2 2 291 2.9 29 292 2 20 302 2.4 24 320 2.28 23 321 13.2 132 322 3.7 37 352 3.3 33 353 0.08 1 354 1.2 12 //